pyrazosulfuron_CONF77_water

Title:	pyrazosulfuron_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426406
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF77_water
S	1.935730	-0.962789	-1.577962
O	2.500112	-2.198303	-2.068330
O	1.999734	0.219458	-2.406119
O	1.460440	2.407632	1.669430
O	0.569602	1.580248	-0.207865
O	0.700191	-2.881833	0.226979
O	-2.791859	1.738688	-2.201038
O	-5.212933	0.165705	1.431514
N	3.627891	-1.323401	0.575154
N	0.332270	-1.180036	-1.229878
N	4.000999	-0.791139	1.730551
N	-1.333167	-1.903158	0.223350
N	-2.055233	-0.087290	-1.034693
N	-3.276365	-0.884801	0.820763
C	2.650663	-0.602153	-0.003564
C	2.379807	0.469798	0.837596
C	3.263950	0.284965	1.905257
C	4.265959	-2.557778	0.149458
C	1.377963	1.527236	0.687249
C	-0.050409	-2.046524	-0.234421
C	0.515838	3.494977	1.673733
C	-2.258005	-0.904452	-0.017657
C	0.816284	4.360231	2.869437
C	-2.949373	0.881191	-1.207922
C	-4.167471	0.077996	0.627071
C	-4.055700	1.020442	-0.387707
C	-1.675631	1.592652	-3.077454
C	-5.351920	-0.775933	2.493623
H	3.384097	0.890141	2.788883
H	-0.330832	-0.430642	-1.480191
H	3.533236	-3.350526	0.040274
H	4.968438	-2.828098	0.929353
H	4.807735	-2.419395	-0.780824
H	-0.497931	3.094079	1.724754
H	0.610821	4.062796	0.746890
H	1.818677	4.784855	2.818616
H	0.106282	5.186377	2.893884
H	0.716178	3.807943	3.803591
H	-4.784699	1.804113	-0.531355
H	-0.731761	1.740358	-2.553635
H	-1.676076	0.622634	-3.574094
H	-1.787101	2.372280	-3.825515
H	-4.508860	-0.734983	3.182274
H	-6.257403	-0.489461	3.020893
H	-5.462977	-1.792572	2.118198
H	-1.569919	-2.528558	0.982703

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.766329
S1	N10	1.655126
S1	O3	1.444870
S1	O2	1.444120
O4	C21	1.440351
O4	C19	1.321582
O5	C19	1.207264
O6	C20	1.214097
O7	C27	1.426673
O7	C24	1.321511
O8	C28	1.426210
O8	C25	1.322048
N9	C18	1.453284
N9	C15	1.345395
N9	N11	1.325690
N10	C20	1.374110
N10	H30	1.031481
N11	C17	1.315965
N12	C22	1.382325
N12	C20	1.369517
N12	H46	1.011827
N13	C24	1.329455
N13	C22	1.320315
N14	C25	1.326109
N14	C22	1.319239
C15	C16	1.389242
C16	C19	1.464401
C16	C17	1.398489
C17	H29	1.077714
C18	H33	1.085401
C18	H31	1.085013
C18	H32	1.083875
C21	C23	1.506201
C21	H34	1.091352
C21	H35	1.091090
C23	H38	1.089811
C23	H36	1.089807
C23	H37	1.089595
C24	C26	1.384234
C25	C26	1.389414
C26	H39	1.079914
C27	H41	1.089764
C27	H40	1.089538
C27	H42	1.086205
C28	H45	1.089418
C28	H43	1.089343
C28	H44	1.086269

Solvation input


CPCM Dielectric	-0.04263795Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.80020613	Eh
Nuclear Repulsion	3112.35069340	Eh
Electronic Energy	-4910.15089952	Eh
One Electron Energy	-8653.95089981	Eh
Two Electron Energy	3743.80000028	Eh
Potential Energy	-3589.16355027	Eh
Kinetic Energy	1791.36334415	Eh
Virial Ratio	2.00359328
Dispersion correction	-0.025974384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13334	4.99873	-2.13462
y	13.15025	-11.80180	1.34844
z	11.70803	-9.69739	2.01064
μ [Debye]			8.20397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80020613	Eh
Final Single Point Energy	-1797.82618051
CPCM Dielectric	-0.04263795	Eh
Nuclear Repulsion	3112.3506934	Eh
Dispersion correction	-0.025974384	Eh

Report data

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